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Information card for entry 1547114
Preview
| Coordinates | 1547114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-(indolin-1-yl)-2-methyl-4-phenyloxazole |
|---|---|
| Formula | C18 H16 N2 O |
| Calculated formula | C18 H16 N2 O |
| SMILES | o1c(N2c3ccccc3CC2)c(nc1C)c1ccccc1 |
| Title of publication | Mechanistic Pathways in Amide Activation: Flexible Synthesis of Oxazoles and Imidazoles. |
| Authors of publication | Di Mauro, Giovanni; Maryasin, Boris; Kaiser, Daniel; Shaaban, Saad; González, Leticia; Maulide, Nuno |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 14 |
| Pages of publication | 3815 - 3818 |
| a | 12.1454 ± 0.0005 Å |
| b | 7.1266 ± 0.0002 Å |
| c | 15.9769 ± 0.0006 Å |
| α | 90° |
| β | 97.206 ± 0.003° |
| γ | 90° |
| Cell volume | 1371.96 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547114.cif |
| 200632 | 2017-09-12 | cif/ Adding structures of 1547114 via cif-deposit CGI script. |
1547114.cif |
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Users of the data should acknowledge the original authors of the
structural data.